2,3,4-Trimethyl-3-pentanol
| Common Name: |
2,3,4-Trimethyl-3-pentanol |
| IUPAC Name: |
2,3,4-trimethylpentan-3-ol |
| Molecular Formula: |
C5H8O2 |
| SMILES: |
CC(C)C(C)(C(C)C)O |
| Inchi: |
1S/C8H18O/c1-6(2)8(5,9)7(3)4/h6-7,9H,1-5H3 |
| Inchi Key: |
PLSMHHUFDLYURK-UHFFFAOYSA-N |
| Cas No: |
3054-92-0 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
100.12 |
| Mass (g/mol) |
130.136 |
| Molar Refractivity |
25.32 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
0 |
| Rings |
|
| TPSA |
26.30 |
| Hetero Atoms |
1 |
| Heavy Atoms |
7 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
156.00 to 157.00 |
| Vapor Pressure (mmHg@25.00 °C) |
1.459 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.80 |
| LogP |
2.049 |
| iLOGP |
1.41 |
| XLOGP3 |
0.06 |
| WLOGP |
0.36 |
| MLOGP |
-0.31 |
| ESOL Log S |
-0.50 |
| ESOL Solubility (mg/ml) |
31.8 |
| ESOL Solubility (mol/l) |
0.317 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-0.17 |
| Ali Solubility (mg/ml) |
68.4 |
| Ali Solubility (mol/l) |
0.68 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-0.70 |
| Silicos-IT Solubility (mg/ml) |
20.2 |
| Silicos-IT Solubility (mol/l) |
0.2 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.87 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
-0.059 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.851 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
0 |
| Glucocorticoid Receptor Binding |
0 |
| Thyroid Receptor Binding |
0 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
